USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 36:sc= 0.154 USER MOD Single : A 6 HIS : no HD1:sc= -0.0567 X(o=-0.057,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.039 -3.072 -0.766 1.00 0.00 N ATOM 40 CA SER A 4 3.758 -3.607 0.387 1.00 0.00 C ATOM 41 C SER A 4 4.785 -2.601 0.882 1.00 0.00 C ATOM 42 O SER A 4 5.233 -1.727 0.139 1.00 0.00 O ATOM 43 CB SER A 4 4.469 -4.911 0.021 1.00 0.00 C ATOM 44 OG SER A 4 3.523 -5.824 -0.522 1.00 0.00 O ATOM 0 HA SER A 4 3.032 -3.804 1.175 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.261 -4.717 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.942 -5.341 0.904 1.00 0.00 H new ATOM 0 HG SER A 4 2.862 -5.333 -1.053 1.00 0.00 H new ATOM 50 N TRP A 5 5.142 -2.729 2.152 1.00 0.00 N ATOM 51 CA TRP A 5 6.107 -1.823 2.758 1.00 0.00 C ATOM 52 C TRP A 5 7.529 -2.350 2.580 1.00 0.00 C ATOM 53 O TRP A 5 7.851 -3.472 2.973 1.00 0.00 O ATOM 54 CB TRP A 5 5.803 -1.660 4.244 1.00 0.00 C ATOM 55 CG TRP A 5 6.156 -0.274 4.675 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.496 0.848 4.312 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.242 0.148 5.537 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.112 1.938 4.902 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.196 1.555 5.671 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.252 -0.551 6.211 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.126 2.245 6.450 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.188 0.136 6.997 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.125 1.532 7.118 1.00 0.00 C ATOM 0 H TRP A 5 4.780 -3.447 2.780 1.00 0.00 H new ATOM 0 HA TRP A 5 6.029 -0.856 2.262 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.747 -1.854 4.434 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.370 -2.388 4.824 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.630 0.888 3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.805 2.904 4.784 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.310 -1.626 6.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.074 3.320 6.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.962 -0.413 7.512 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.848 2.055 7.727 1.00 0.00 H new ATOM 74 N HIS A 6 8.368 -1.520 1.967 1.00 0.00 N ATOM 75 CA HIS A 6 9.763 -1.892 1.709 1.00 0.00 C ATOM 76 C HIS A 6 10.753 -0.881 2.315 1.00 0.00 C ATOM 77 O HIS A 6 11.941 -1.177 2.422 1.00 0.00 O ATOM 78 CB HIS A 6 10.001 -1.972 0.194 1.00 0.00 C ATOM 79 CG HIS A 6 10.246 -3.400 -0.219 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.295 -3.759 -1.050 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.587 -4.567 0.079 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.237 -5.093 -1.224 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.215 -5.634 -0.556 1.00 0.00 N ATOM 0 H HIS A 6 8.112 -0.589 1.639 1.00 0.00 H new ATOM 0 HA HIS A 6 9.936 -2.860 2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.137 -1.575 -0.339 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.856 -1.354 -0.080 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.714 -4.645 0.710 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.932 -5.656 -1.829 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.951 -6.619 -0.519 1.00 0.00 H new ATOM 91 N ARG A 7 10.245 0.309 2.685 1.00 0.00 N ATOM 92 CA ARG A 7 11.052 1.404 3.268 1.00 0.00 C ATOM 93 C ARG A 7 11.553 2.339 2.167 1.00 0.00 C ATOM 94 O ARG A 7 11.837 1.895 1.055 1.00 0.00 O ATOM 95 CB ARG A 7 12.276 0.926 4.070 1.00 0.00 C ATOM 96 CG ARG A 7 11.843 -0.045 5.163 1.00 0.00 C ATOM 97 CD ARG A 7 13.065 -0.807 5.676 1.00 0.00 C ATOM 98 NE ARG A 7 13.724 -0.061 6.749 1.00 0.00 N ATOM 99 CZ ARG A 7 14.676 -0.609 7.518 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.062 -1.851 7.342 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.230 0.106 8.458 1.00 0.00 N ATOM 0 H ARG A 7 9.257 0.542 2.588 1.00 0.00 H new ATOM 0 HA ARG A 7 10.380 1.915 3.958 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.989 0.441 3.404 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.785 1.781 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.369 0.498 5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.102 -0.743 4.773 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.762 -1.788 6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.766 -0.974 4.858 1.00 0.00 H new ATOM 0 HE ARG A 7 13.450 0.907 6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.636 -2.418 6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.788 -2.249 7.938 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.938 1.073 8.603 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.955 -0.302 9.048 1.00 0.00 H new ATOM 115 N PRO A 8 11.683 3.648 2.458 1.00 0.00 N ATOM 116 CA PRO A 8 12.173 4.624 1.464 1.00 0.00 C ATOM 117 C PRO A 8 13.698 4.697 1.400 1.00 0.00 C ATOM 118 O PRO A 8 14.284 5.779 1.408 1.00 0.00 O ATOM 119 CB PRO A 8 11.605 5.928 1.993 1.00 0.00 C ATOM 120 CG PRO A 8 11.375 5.748 3.491 1.00 0.00 C ATOM 121 CD PRO A 8 11.345 4.242 3.772 1.00 0.00 C ATOM 0 HA PRO A 8 11.870 4.369 0.448 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.294 6.751 1.806 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.671 6.173 1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.169 6.229 4.062 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.437 6.214 3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.067 3.961 4.539 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.365 3.917 4.121 1.00 0.00 H new